MMsINC Database Search


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MMsINC code: MMs03276331

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC1(C2=C(CC(C2)(C)C)C(=O)C(=C)C12CC2)C

InChI:

InChI=1/C15H20O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h17H,1,5-8H2,2-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1307 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -2.86798	SlogP: 2.7731	Reactive groups: 1

Topological Properties
Globularity: 0.199701	Sterimol/B1: 2.22098	Sterimol/B2: 4.31315	Sterimol/B3: 4.71957
Sterimol/B4: 5.14308	Sterimol/L: 11.9765

Surface and Volume Properties
Accessible surface: 442.3	Positive charged surface: 278.856	Negative charged surface: 163.444	Volume: 245.5
Hydrophobic surface: 261.287	Hydrophilic surface: 181.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.